1-O-ethyl 4-O-methyl (Z)-3-hydroxy-2-methylbut-2-enedioate

C8H12O5 — CID 134922200

IUPAC1-O-ethyl 4-O-methyl (Z)-3-hydroxy-2-methylbut-2-enedioate
SMILESCCOC(=O)/C(C)=C(\O)C(=O)OC
InChIInChI=1S/C8H12O5/c1-4-13-7(10)5(2)6(9)8(11)12-3/h9H,4H2,1-3H3/b6-5-
InChIKeyZUOUXDLESSSQMI-WAYWQWQTSA-N
MW188.18 g/mol
LogP0.55
Rot. Bonds3

About 1-O-ethyl 4-O-methyl (Z)-3-hydroxy-2-methylbut-2-enedioate

1-O-ethyl 4-O-methyl (Z)-3-hydroxy-2-methylbut-2-enedioate (PubChem CID 134922200) has the molecular formula C8H12O5 and a molecular weight of 188.18 g/mol. Its IUPAC name is 1-O-ethyl 4-O-methyl (Z)-3-hydroxy-2-methylbut-2-enedioate.

Molecular Properties

Compound Name1-O-ethyl 4-O-methyl (Z)-3-hydroxy-2-methylbut-2-enedioate
PubChem CID134922200
Molecular FormulaC8H12O5
Molecular Weight188.18 g/mol
Exact Mass188.07
IUPAC Name1-O-ethyl 4-O-methyl (Z)-3-hydroxy-2-methylbut-2-enedioate
SMILESCCOC(=O)/C(C)=C(\O)C(=O)OC
InChIInChI=1S/C8H12O5/c1-4-13-7(10)5(2)6(9)8(11)12-3/h9H,4H2,1-3H3/b6-5-
InChIKeyZUOUXDLESSSQMI-WAYWQWQTSA-N
XLogP0.55
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.18
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-4-ethoxy-2,3-dimethyl-4-oxobut-2-enoic acid;hydrochloride
CID 88651089
1-O-ethyl 3-O-methyl 2-oxopropanedioate
CID 547672
ethyl (Z)-2,3-dimethyl-4-oxopent-2-enoate
CID 124678637
ethyl (Z)-3-methoxy-2-methyl-3-methylsulfanylprop-2-enoate
CID 10932242
dimethyl (E)-2,3-dihydroxybut-2-enedioate
CID 54699194
dimethyl 2,3-dihydroxybut-2-enedioate
CID 54697656
ethyl 4,4-dimethoxy-2,3-dimethylbut-2-enoate
CID 131855889
ethyl (2Z)-3-hydroxy-2-methylpenta-2,4-dienoate
CID 54721321
ethyl 2-oxo(213C)propanoate
CID 71309469
CID 159370772
CID 159370772
ethyl 3,3-diformamido-2-methylprop-2-enoate
CID 87660528
ethyl 2,3-dimethylbut-2-enoate;bis(prop-2-enoic acid)
CID 174830905

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 4-O-methyl (Z)-3-hydroxy-2-methylbut-2-enedioate?
The IUPAC name of 1-O-ethyl 4-O-methyl (Z)-3-hydroxy-2-methylbut-2-enedioate (CID 134922200) is 1-O-ethyl 4-O-methyl (Z)-3-hydroxy-2-methylbut-2-enedioate.
What is the SMILES notation for 1-O-ethyl 4-O-methyl (Z)-3-hydroxy-2-methylbut-2-enedioate?
The canonical SMILES for 1-O-ethyl 4-O-methyl (Z)-3-hydroxy-2-methylbut-2-enedioate is CCOC(=O)/C(C)=C(\O)C(=O)OC.
What is the InChIKey of 1-O-ethyl 4-O-methyl (Z)-3-hydroxy-2-methylbut-2-enedioate?
The InChIKey is ZUOUXDLESSSQMI-WAYWQWQTSA-N. The full InChI is InChI=1S/C8H12O5/c1-4-13-7(10)5(2)6(9)8(11)12-3/h9H,4H2,1-3H3/b6-5-.
What are the key properties of 1-O-ethyl 4-O-methyl (Z)-3-hydroxy-2-methylbut-2-enedioate?
1-O-ethyl 4-O-methyl (Z)-3-hydroxy-2-methylbut-2-enedioate has a molecular weight of 188.18 g/mol, XLogP of 0.55, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 4-O-methyl (Z)-3-hydroxy-2-methylbut-2-enedioate is sourced from PubChem (CID 134922200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).